FC factors not computed by expt_diatomic.x

[Giorgio Visentin]

Dear sirs,

I am trying to compute the FC factors associated with the transition from the ground X ^3\Sigma (v=0, J=11) to the excited A ^3\Pi(v=0, J=10) electro-rovibrational state of NH. Upon running expt_diatomic.x, I get an output file where only the potential energy curve of the ground state is read. How may I make the executable read the whole input file correctly? The output file is reported below:

> echo of the input file

   # N H
   masses 14.0067         1.00797
   charge 0
   viblevels 0 0
   rotlevels 10 11
   solver numerov
   potential angstrom hartree hartree
   0.6 -54.7340367947 1.0 -54.5905636645615
   0.8 -55.0772554452 1.0 -54.9321842931052
   0.9 -55.1303554043 1.0 -54.9825551780967
   0.95 -55.1421907366 1.0 -54.9937007902913
   1 -55.1479182938 1.0 -54.9988762633028
   1.035 -55.1491813005 1.0 -54.9998489274916
   1.05 -55.1491644938 1.0 -54.9997337612469
   1.1 -55.1471619428 1.0 -54.9975236011138
   1.125 -55.1452432313 1.0 -54.9955743990172
   1.15 -55.1428424425 1.0 -54.9931950948758
   1.2 -55.1369100433 1.0 -54.9874715637862
   1.4 -55.1066044190 1.0 -54.9598559635492
   1.75 -55.0492211566 1.0 -54.9330147588499
   2 -55.0288420401 1.0 -54.9220785524373
   2.5 -55.0138324388 1.0 -54.9161620252153
   3 -55.0110737522 1.0 -54.9150405013895
   4 -55.0104269272 1.0 -54.9147200102561
   6 -55.0100267080 1.0 -54.914757764588
   7 -55.0102448689 1.0 -54.9144890523758
   10 -55.0103932909 1.0 -54.9165181839949
   end

 > input data:

  atomic mass 1       : 14.00670000 (amu)
   atomic mass 2       : 1.00797000 (amu)
   net charge          : +0
   reduced mass        : 0.94030261 (amu) = 1714.06680250 (electron masses)
   vibrational levels  : from 0 to 0
   rotational levels   : from 10 to 11
   elec transition     : no
   write wavefun files : no
   grid size           : 300 points
   solver (integrator) : numerov
   mapping of r grid   : identity = off

           r [a.u.]          U1(r) [a.u.]  
         1.133835674775    -54.734036794700
         1.511780899701    -55.077255445200
         1.700753512163    -55.130355404300
         1.795239818394    -55.142190736600
         1.889726124626    -55.147918293800
         1.955866538988    -55.149181300500
         1.984212430857    -55.149164493800
         2.078698737088    -55.147161942800
         2.125941890204    -55.145243231300
         2.173185043320    -55.142842442500
         2.267671349551    -55.136910043300
         2.645616574476    -55.106604419000
         3.307020718095    -55.049221156600
         3.779452249252    -55.028842040100
         4.724315311564    -55.013832438800
         5.669178373877    -55.011073752200
         7.558904498503    -55.010426927200
        11.338356747755    -55.010026708000
        13.228082872380    -55.010244868900
        18.897261246258    -55.010393290900

 > begin ground state potential

 > equilibrium parameters

   e(min) = -55.149212102587 a.u. = -12103852.996186 cm^-1
   re     = 1.9683 a.u. = 1.0416 angstrom

 > analysis in the harmonic oscillator + rigid rotor approximation

   we = 3302.8941 cm^-1
   Be = 16.525124 cm^-1
   De = 0.001655 cm^-1

 > analysis in the morse approximation

   (parameters are estimated at the minimum point only)
   alpha = 2.5484 bohr^-1
   De    = 0.029887 a.u. = 6559 cm^-1
   we    = 3302.89 cm^-1
   wexe  = 415.78 cm^-1
   vmax  = 3

 > rovibrational energy levels

                        energy           < r >         < B_v >         <prop>
     J   v             (cm^-1)           (Ang)         (cm^-1)              

@   10   0           3379.7949        1.071959       15.841452        0.000000

@   11   0           3727.5099        1.074417       15.769061        0.000000

 > finished at Mon Sep 11 17:30:38 2023